GENERAL INFO
| Title: | Methoprene_CONF219_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349835 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.398505 |
| O1 | C7 | 1.420174 |
| O2 | C20 | 1.435040 |
| O2 | C19 | 1.337465 |
| O3 | C19 | 1.205869 |
| C4 | H23 | 1.093681 |
| C4 | H24 | 1.093184 |
| C4 | C6 | 1.524137 |
| C4 | C5 | 1.524827 |
| C5 | H26 | 1.094656 |
| C5 | H25 | 1.096070 |
| C5 | C7 | 1.537144 |
| C6 | H28 | 1.094354 |
| C6 | H27 | 1.097060 |
| C6 | C8 | 1.529338 |
| C7 | C11 | 1.524942 |
| C7 | C10 | 1.530844 |
| C8 | H29 | 1.097727 |
| C8 | C9 | 1.539729 |
| C8 | C12 | 1.524452 |
| C9 | H30 | 1.095255 |
| C9 | H31 | 1.094558 |
| C9 | C13 | 1.491189 |
| C10 | H32 | 1.091299 |
| C10 | H33 | 1.090609 |
| C10 | H34 | 1.091005 |
| C11 | H37 | 1.090634 |
| C11 | H35 | 1.089797 |
| C11 | H36 | 1.090561 |
| C12 | H38 | 1.089990 |
| C12 | H39 | 1.092452 |
| C12 | H40 | 1.091029 |
| C13 | C15 | 1.335344 |
| C13 | H41 | 1.086352 |
| C14 | H44 | 1.089922 |
| C14 | H42 | 1.096720 |
| C14 | H43 | 1.096031 |
| C15 | H45 | 1.086618 |
| C15 | C16 | 1.461317 |
| C16 | C17 | 1.497001 |
| C16 | C18 | 1.347471 |
| C17 | H48 | 1.091983 |
| C17 | H46 | 1.082482 |
| C17 | H47 | 1.091348 |
| C18 | H49 | 1.083880 |
| C18 | C19 | 1.471415 |
| C20 | C21 | 1.516085 |
| C20 | H50 | 1.093287 |
| C20 | C22 | 1.518342 |
| C21 | H52 | 1.090823 |
| C21 | H53 | 1.089997 |
| C21 | H51 | 1.089836 |
| C22 | H55 | 1.091051 |
| C22 | H54 | 1.088524 |
| C22 | H56 | 1.090664 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26944145 | Eh |
| Nuclear Repulsion | 1799.20135626 | Eh |
| Electronic Energy | -2769.47079771 | Eh |
| One Electron Energy | -4890.33223629 | Eh |
| Two Electron Energy | 2120.86143858 | Eh |
| Potential Energy | -1935.91774645 | Eh |
| Kinetic Energy | 965.64830501 | Eh |
| Virial Ratio | 2.00478553 | |
| Dispersion correction | -0.023965509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.53938 | 17.28700 | -0.25238 |
| y | 8.69323 | -8.74998 | -0.05675 |
| z | 5.87440 | -5.07735 | 0.79705 |
| μ [Debye] | 2.12997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26944145 | Eh |
| Final Single Point Energy | -970.29340695 | |
| Nuclear Repulsion | 1799.20135626 | Eh |
| Dispersion correction | -0.023965509 | Eh |
Report data
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